4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid

C16H20N4O3 — CID 113193213

IUPAC4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOCCCNc1cc(Nc2ccc(C(=O)O)cc2)nc(C)n1
InChIInChI=1S/C16H20N4O3/c1-11-18-14(17-8-3-9-23-2)10-15(19-11)20-13-6-4-12(5-7-13)16(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,21,22)(H2,17,18,19,20)
InChIKeyRTDFMTZWDUOMDL-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.68
Rot. Bonds8

About 4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid

4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193213) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193213
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOCCCNc1cc(Nc2ccc(C(=O)O)cc2)nc(C)n1
InChIInChI=1S/C16H20N4O3/c1-11-18-14(17-8-3-9-23-2)10-15(19-11)20-13-6-4-12(5-7-13)16(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,21,22)(H2,17,18,19,20)
InChIKeyRTDFMTZWDUOMDL-UHFFFAOYSA-N
XLogP2.68
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112869764
6-N-(3-methoxypropyl)-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112869774
4-N-(3,5-dimethylphenyl)-6-N-(3-methoxypropyl)-2-methylpyrimidine-4,6-diamine
CID 112869720
6-N-(2-methoxyethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112869526
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112876296
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226
4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869563
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
4-(4-methoxybutylamino)benzoic acid
CID 62232205

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193213) is 4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid is COCCCNc1cc(Nc2ccc(C(=O)O)cc2)nc(C)n1.
What is the InChIKey of 4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is RTDFMTZWDUOMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-18-14(17-8-3-9-23-2)10-15(19-11)20-13-6-4-12(5-7-13)16(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,21,22)(H2,17,18,19,20).
What are the key properties of 4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).